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Open AccessArticle

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

by Sahar Ramin Gul 1,2, Matiullah Khan 2,3,*, Yi Zeng 2,*, Maohua Lin 1,4, Bo Wu 1,* and Chi-Tay Tsai 4
1
College of Materials Science and Engineering, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China
2
State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
3
Department of Physics, Kohat University of Science and Technology (KUST), Kohat 26000, Pakistan
4
Department of Ocean and Mechanical Engineering, Florida Atlantic University, Boca Raton, FL 33431, USA
*
Authors to whom correspondence should be addressed.
Materials 2018, 11(7), 1238; https://doi.org/10.3390/ma11071238
Received: 27 March 2018 / Revised: 26 June 2018 / Accepted: 27 June 2018 / Published: 19 July 2018
(This article belongs to the Section Manufacturing Processes and Systems)
Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO2) is studied. The ZrO2 cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO2 of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO2, the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO2. The maximum band gap reduction of ZrO2 is observed at 6.25% Ce doping concentration, having the value of 4.38 eV. No considerable shift in the band structure is found with further increase in the doping level. The photo-response of the ZrO2 is modulated with Ce insertion, and two distinct modifications are observed in the absorption coefficient: an imaginary part of the dielectric function and conductivity. A 2.08% Ce-doped ZrO2 modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO2. However, the intrinsic peaks related to ZrO2 completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO2, and a new absorption hump is created. View Full-Text
Keywords: ceria-zirconia solid solution; thermal barrier coatings; band structure; optical response; first principle ceria-zirconia solid solution; thermal barrier coatings; band structure; optical response; first principle
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Ramin Gul, S.; Khan, M.; Zeng, Y.; Lin, M.; Wu, B.; Tsai, C.-T. Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study. Materials 2018, 11, 1238.

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